Isobutyl acetate

Iupac Name：2-methylpropyl acetate

Molecular Weight：116.16

Modify Date.: 2022-10-28 09:16

Introduction: Isobutyl acetate, also known as n-propyl acetate, is the esterfication product between acetic acid and 2-butanol. It is a water-white liquid with flavor of soft fruit ester. It is slightly soluble in water, miscible with ethanol, ethyl ether as well as many other kinds of organic solvent including alcohol, ether and hydrocarbon. It can be mainly used as the diluent of nitro-lacquer and perchlorethylene paint and the solvents of nitrocellulose and lacquer as well as the substitution solvent of butyl acetate and methyl isobutyl ketone. It can also be used as a component of the flavoring agent. It can also be used as the diluent of plastic printing paste and the extraction agent in the pharmaceutical industry. Sec-butyl acetate has excellent capability of dissolving many substances. It can be industrially applied as the solvent for manufacturing of nitrocellulose paint, acrylic paint, polyurethane paint, etc., these paints can also be used as an aircraft wing paint, artificial leather coatings and automotive coatings. Its dissolving capability is similar as n-butyl acetate and isobutyl acetate. In the coating formulation, it can be widely adopted for substitution of n-butyl acetate and isobutyl acetate. In metallic paints, people can apply butyl acetate to dissolve the cellulose acetate butyrate to obtain 15% to 20% solution. View more+

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1. Names and Identifiers

1.1 Name: Isobutyl acetate
1.2 Synonyms: 2-Methylpropyl acetate 2-methylpropyl ethanoate Acetic Acid Isobutyl Ester Acetic acid, 2-methylpropyl ester Acetic acid, isobutyl ester EINECS 203-745-1 Essigsureisobutylester iso-Butyl acetate ISOBUTYL ACETATE WITH GC ISOBUTYL ACETATE(SG) Isobutyl acetate, FCC and food grade ISOBUTYL ACETATE, NATURAL Isobutyl ester of acetic acid isobutyl ethanoate isobutylacetate isobutylacetate,2-methylpropylacetate Isolbutyl acetate MFCD00008932 NSC 8035 UNII-7CR47FO6LF Β -methylpropyl ethanoate β-Methylpropyl ethanoate

1.3 CAS No.: 110-19-0

1.4 CID: 8038

1.5 EINECS(EC#): 203-745-1

1.6 Molecular Formula: C6H12O2 (isomer)

1.7 Inchi: InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3

1.8 InChkey: GJRQTCIYDGXPES-UHFFFAOYSA-N

1.9 Canonical Smiles: CC(C)COC(=O)C

1.10 Isomers Smiles: CC(C)COC(=O)C

2. Properties

2.1 Density: 0.873

2.1 Melting point: -99℃

2.1 Boiling point: -142.8° F (USCG, 1999)

2.1 Refractive index: 1.389-1.391

2.1 Flash Point: 62° F (USCG, 1999)

2.2 Precise Quality: 116.08400

2.2 PSA: 26.30000

2.2 logP: 1.20550

2.2 Solubility: 7 g/L (20 oC)

2.3 Viscosity: Viscosity is a measure of a fluid's resistance to flow. It describes the internal friction of a moving fluid.

2.4 VaporDensity: 4.0 (Air = 1)

2.5 AnalyticLaboratory Methods: Method: NIOSH 1450, Issue 3; Procedure: gas chromatography with flame ionization; Analyte: isobutyl acetate;; Matrix: air; Detection Limit: 0.9 ug/sample.

2.6 Appearance: Clear liquid

2.7 Atmospheric OH Rate Constant: 5.50e-12 cm3/molecule*sec

2.8 AutoIgnition: 793° F (USCG, 1999)

2.9 Storage: Ambient temperatures.

2.10 Autoignition Temperature: 793 °F (USCG, 1999)

2.11 Chemical Properties: It is a water-white liquid with soft fruit ester flavor. It is miscible with a variety of organic solvents such as alcohols, ethers and hydrocarbons.

2.12 Physical Properties: Colorless liquid with a fruity odor. Experimentally determined detection and recognition odorthreshold concentrations were 1.7 mg/m3 (360 ppbv) and 2.4 mg/m3 (510 ppbv), respectively(Hellman and Small, 1974).

2.13 Color/Form: COLORLESS LIQUID

2.14 Decomposition: When heated to decomposition it emits acrid smoke and fumes.

2.15 Heat of Combustion: -13,000 Btu/lb = -7220 cal/g = -302X10+5 J/kg (est)

2.16 Heat of Vaporization: 35.9 kJ/mol at bp

2.17 HenrysLawConstant: 4.54e-04 atm-m3/mole

2.18 Ionization Potential: 9.97 eV

2.19 Odor: Fruit-like odor

2.20 Odor Threshold: Odor detection in water; 4.0 ppb

2.21 PH: Neutral

2.22 Physical: ISOBUTYL ACETATE; is a clear colorless liquid with a fruity odor. Flash point 64°F. Less dense than water; (6.2 lb / gal) and insoluble in water;. Vapors are heavier than air .

2.23 Water Solubility: 7 g/L (20 oC)

2.24 Spectral Properties: SADTLER REFERENCE NUMBER: 164 (IR, PRISM)
Index of refraction: 1.3902 at 20 deg C
IR: 50 (Sadtler Research Laboratories IR Grating Collection)
UV: 7-94 (Organic Electronic Spectral Data, Phillips et al, John Wiley & Sons, New York)
NMR: 8590 (Sadtler Research Laboratories Spectral Collection)
MASS: 430 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)

2.25 Stability: Heat /contributes to instability/.

2.26 StorageTemp: Flammables area

2.27 Surface Tension: 23.7 dynes/cm = 0.0237 N/m at 20 deg C

3. Use and Manufacturing

3.1 Chemical Reactivity: Reactivity with Water No reaction; Reactivity with Common Materials: Softens and dissolves many types of plastics; Stability During Transport: Stable; Neutralizing Agents for Acids and Caustics: Not pertinent; Polymerization: Not pertinent; Inhibitor of Polymerization: Not pertinent.

3.2 Definition: ChEBI: The acetate ester of isobutanol.

3.3 Environmental Fate: Chemical/Physical. Slowly hydrolyzes in water forming 2-methylpropanol and acetic acid.At an influent concentration of 1,000 mg/L, treatment with GAC resulted in an effluentconcentration of 180 mg/L. The adsorbability of the carbon used was 164 mg/g carbon (Guisti etal., 1974).

3.4 GHS Classification: Signal: Danger
GHS Hazard Statements
Aggregated GHS information provided by 1884 companies from 24 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 105 of 1884 companies. For more detailed information, please visit ECHA C&L website

Of the 23 notification(s) provided by 1779 of 1884 companies with hazard statement code(s):

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
H336 (12.7%): May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P271, P280, P303+P361+P353, P304+P340, P312, P370+P378, P403+P233, P403+P235, P405, and P501

3.5 Methods of Manufacturing: Preparation from isobutyl alcohol; plus acetic acid;

3.6 Potential Exposure: n-Butyl acetate is an important solventin the production of lacquers, leather and airplane dopes,and perfumes. It is used as a solvent and gasoline additive.sec-Butyl acetate is used as a widely used solvent fornitrocellulose, nail enamels and many different purposes.tert-Butyl acetate is common industrial solvent used in themaking of lacquers, artificial leather, airplane dope, perfume; and as a food additive. Isobutyl acetate is used as asolvent and in perfumes and artificial flavoring materials

3.7 Produe Method: Isobutyl acetate may be made from methyl isobutylketone. It may also be made by treating isobutanolwith acetic acid in the presence of catalysts. TheTischenko reaction of acetaldehyde with isobutyraldehydeyields a mixture of isobutyl acetate with ethyl acetate andisobutyl isobutyrate.

3.8 Usage: Isobutyl Acetate can be used as organic solvent, the solvent of nitrocellulose and lacquer, extraction agent, dehydrating agents. It can also be applied to collodion, nitrocellulose, varnishes, leather, pharmaceuticals, plastics and perfume industry.

3.9 Waste Disposal: Dissolve or mix the materialwith a combustible solvent and burn in a chemicalincinerator equipped with an afterburner and scrubber.All federal, state, and local environmental regulationsmust be observed. Isobutyl acetate Preparation Products And Raw materials Raw materials

4. Safety and Handling

4.1 Symbol: GHS02, GHS07

4.1 Hazard Codes: F

4.1 Signal Word: Danger

4.1 Risk Statements: R11;R66

4.1 Safety Statements: S16;S23;S25;S29;S33

4.1 Exposure Standards and Regulations: Isobutyl acetate is a food additive permitted for direct addition to food for human consumption, as long as 1) the quantity added to food does not exceed the amount reasonably required to accomplish its intended physical, nutritive, or other technical effect in food, and 2) when intended for use in or on food it is of appropriate food grade and is prepared and handled as a food ingredient. Isobutyl acetate synthetic flavoring substances & adjuvants may be safely used in food in accordance with the following conditions ... They consist of one or more of the following /substances including isobutyl acetate/ used alone or in combination with flavoring substances generally recognized as safe in food, or regulated by an appropriate section in this part.

4.2 Packing Group: II

4.2 Octanol/Water Partition Coefficient: log Kow= 1.78

4.3 Fire Hazard: HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water.

4.4 Other Preventative Measures: VENTILATION CONTROL: THE BASIC VENTILATION METHODS ARE LOCAL EXHAUST VENTILATION AND DILUTION OR GENERAL VENTILATION.
... SUBSTITUTION OF LESS IRRITATING SUBSTANCES ... REDESIGN OF OPERATIONS ... PREVENT CONTACT, PROVISION OF A PHYSICAL BARRIER AGAINST CONTACT, PROPER WASHING FACILITIES, WORK CLOTHING AND STORAGE FACILITIES ...
Employees should wash promptly when skin is wet or contaminated. Remove clothing immediately if wet or contaminated to avoid flammability hazard.
... A complete respiratory protection program should be instituted which includes regular training, maintenance, inspection, cleaning, and evaluation. ... Clothing wet with liquid isobutyl acetate should be placed in closed containers for storage until it can be discarded or until provision is made for the removal of isobutyl acetate from the clothing. If the clothing is to be laundered or otherwise cleaned to remove the isobutyl acetate the person performing the operation should be informed of isobutyl acetate's hazardous properties.
Wear appropriate equipment to prevent repeated or prolonged skin contact.
If material not on fire and not involved in fire: Keep sparks, flames, and other sources of ignition away. Keep material out of water sources and sewers. Build dikes to contain flow as necessary. Attempt to stop leak if without hazard. Use water spray to knock-down vapors. Personal protection: Avoid breathing vapors. Keep upwind. ... Do not handle broken packages without protective equipment. Wash away any material which may have contacted the body with copious amounts of water or soap and water.
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
The worker should immediately wash the skin when it becomes contaminated.
Work clothing that becomes wet should be immediately removed due to its flammability hazard.
Land spill - Dig a pit, pond, lagoon, holding area to contain liquid or solid material. Dike surface flow using soil, sand bags, foamed polyurethane, or foamed concrete. Absorb bulk liquid with fly ash or cement powder. Apply appropriate foam to diminish vapor and fire hazard.
Water spill - Use natural barriers or oil spill control booms to limit spill travel. Use surface active agent, if approved by EPA. Inject "universal" gelling agent to solidify encircled spill and increase effectiveness of booms. If dissolved, in region of 10 ppm or greater concentration, apply activated carbon at ten times the spilled amount. Remove trapped material with suction hoses. Use mechanical dredges or lifts to remove immobilized masses of pollutants and precipitates.
Air spill - Apply water spray or mist to knock down vapors.

4.5 Hazard Class: 3

4.5 Hazard Declaration: H225-H336

4.5 Cleanup Methods: 1. Remove all ignition sources. 2. Ventilate area of spill or leak. 3. For small quant, absorb on paper towels. Evaporate in a safe place (such as a fume hood). Allow sufficient time for evaporating vapors to completely clear the hood ductwork. Burn the paper in a suitable location away from combustible materials. Large quantities can be collected and atomized in a suitable combustion chamber. Isobutyl acetate should not be allowed to enter a confined space, such as a sewer, because of the possibility of an explosion.
Land spill: Dig a pit, pond, lagoon, holding area to contain liquid or solid material /SRP: If time permits, pits, ponds, lagoons, soak holes, or holding areas should be sealed with an impermeable flexible membrane liner./ Dike surface flow using soil, sand bags, foamed polyurethane, or foamed concrete. Absorb bulk liquid with fly ash or cement powder. Apply fluorocarbon-water foam to diminish vapor and fire hazard.
Water spill: Use natural barriers or oil spill control booms to limit spill motion. Use surface active agent (eg detergent, soaps, alcohols) to compress and thicken spilled material. Inject "universal" gelling agent to solidify encircled spill and increase effectiveness of booms. If dissolved, apply activated carbon at ten times the spilled amount in region of 10 ppm or greater concn. Remove trapped material with suction hoses. Use mechanical dredges or lifts to remove immobilized masses of pollutants and precipitates.
Air spill: Apply water spray to mist to knock down vapors.

4.6 DisposalMethods: Isobutyl acetate is a waste chemical stream constituent which may be subjected to ultimate disposal by controlled incineration.
/Proposed methods of disposal should be used on statutory requirements of the state where disposal is to occur. The usual methods would be expected to include:/ 1) Absorbing in vermiculite, dry sand, earth or a similar material and disposing in a secured sanitary landfill. 2) Atomizing in a suitable combustion chamber.
The following wastewater treatment technologies have been investigated for Isobutyl acetate: Concentration process: Activated carbon.
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

4.7 DOT Emergency Guidelines: /GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Fire or Explosion: HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with "P" may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water.
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Health: May cause toxic effects if inhaled or absorbed through skin. Inhalation or contact with material may irritate or burn skin and eyes. Fire will produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution.
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area for at least 50 meters (150 feet) in all directions. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate closed spaces before entering.
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Structural firefighters' protective clothing will only provide limited protection.
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Evacuation: Large spill: Consider initial downwind evacuation for at least 300 meters (1000 feet). Fire: If tank, rail car or tank truck is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions.
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Fire: Caution: All these products have a very low flash point: Use of water spray when fighting fire may be inefficient. Small fires: Dry chemical, CO2, water spray or alcohol-resistant foam. Do not use dry chemical extinguishers to control fires involving nitromethane or nitroethane. Large fires: Water spray, fog or alcohol-resistant foam. Do not use straight streams. Move containers from fire area if you can do it without risk. Fire involving tanks or car/trailer loads: Fight fire from maximum distance or use unmanned hose holders or monitor nozzles. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks engulfed in fire. For massive fire, use unmanned hose holders or monitor nozzles; if this is impossible, withdraw from area and let fire burn.
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Spill or Leak: ELIMINATE all ignition sources (no smoking, flares, sparks or flames in immediate area). All equipment used when handling the product must be grounded. Do not touch or walk through spilled material. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. A vapor suppressing foam may be used to reduce vapors. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. Use clean non-sparking tools to collect absorbed material. Large spills: Dike far ahead of liquid spill for later disposal. Water spray may reduce vapor; but may not prevent ignition in closed spaces.
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ First Aid: Move victim to fresh air. Call 911 or emergency medical service. Give artificial respiration if victim is not breathing. Administer oxygen if breathing is difficult. Remove and isolate contaminated clothing and shoes. In case of contact with substance, immediately flush skin or eyes with running water for at least 20 minutes. Wash skin with soap and water. Keep victim warm and quiet. In case of burns, immediately cool affected skin for as long as possible with cold water. Do not remove clothing if adhering to skin. Effects of exposure (inhalation, ingestion or skin contact) to substance may be delayed. Ensure that medical personnel are aware of the material(s) involved and take precautions to protect themselves.

4.8 RIDADR: UN 1213

4.8 Fire Fighting Procedures: ALCOHOL FOAM, CARBON DIOXIDE, OR DRY CHEMICAL.
Water may be ineffective on fire /involving isobutyl acetate/. Cool exposed containers with water.
If material on fire or involved in fire: Do not extinguish fire unless flow can be stopped. Use water in flooding quantities as fog. Solid streams of water may spread fire. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible.
Fire Fighting: Use self-contained breathing apparatus with a full facepiece operated in pressure-demand or other positive pressure mode.

4.9 FirePotential: DANGEROUS, WHEN EXPOSED TO HEAT, FLAME, OR OXIDIZERS.
Highly flammable

4.10 Caution Statement: P210-P370 + P378-P403 + P235

4.10 Formulations/Preparations: GRADES: TECHNICAL; SOLVENT; PERFUME; FOOD CHEMICALS CODEX
Grade or purity: 95-99+%

4.11 Incompatibilities: All butyl acetates are incompatible withnitrates, strong oxidizers; strong alkalies; strong acids.Butyl acetates may form explosive mixture with air; reactswith water, on standing, to form acetic acid and n-butylalcohol. Violent reaction with strong oxidizers andpotassium-tert-butoxide. Dissolves rubber, many plastics,resins and some coatings. May accumulate static electricalcharges, and may cause ignition of its vapors

4.12 WGK Germany: 1

4.12 RTECS: AI4025000

4.12 Protective Equipment and Clothing: SRP: Contaminated protective clothing should be segregated in such a manner so that there is no direct personal contact by personnel who handle, dispose, or clean the clothing. Quality assurance to ascertain the completeness of the cleaning procedures should be implemented before the decontaminated protective clothing is returned for reuse by the workers. Contaminated clothing should not be taken home at end of shift, but should remain at employee's place of work for cleaning.
PROTECTIVE CLOTHING AND BARRIER CREAMS.
Air pack or organic canister mask, chemical goggles
If the use of respirators is necessary, the only respirators permitted are those that have been approved by the Mine Safety and Health Administration (formerly Mining Enforcement and Safety Administration) or by the National Institute for Occupational Safety and Health. ... Employees should be provided with and required to use impervious clothing, gloves, and face shields (8 inch minimum) ...
Respirator selection: at 1000 ppm or less: A chemical cartridge respirator with a full facepiece and an organic vapor cartridge. 5000 ppm or less: A gas mask with a chin-style organic vapor canister. 7500 ppm or less: A gas mask with a chin-style or a front- or back- mounted organic vapor canister, or any supplied-air respirator with a full facepiece, helmet, hood, or any self-contained breathing apparatus with a full facepiece. Greater than 7500 ppm or entry and escape from unknown concn: Self-contained breathing apparatus with a full facepiece operated in pressure-demand or other positive pressure mode or a combination respirator which includes a type C supplied-air respirator with a full facepiece operated in pressure-demand, or other positive pressure or continuous-flow mode and an auxiliary self-contained breathing apparatus operated in pressure-demand, or other positive pressure mode. Escape: Any gas mask providing protection against organic vapor, or any escape self-contained breathing apparatus.
Wear boots.
Wear appropriate personal protective clothing to prevent skin contact.
Wear appropriate eye protection to prevent eye contact.
Recommendations for respirator selection. Max concn for use: 1300 ppm. Respirator Class(es): Any supplied-air respirator operated in a continuous flow mode. Eye protection needed. Any chemical cartridge respirator with a full facepiece and organic vapor cartridge(s). Any air-purifying, full-facepiece respirator (gas mask) with a chin-style, front- or back-mounted organic vapor canister. Any powered, air-purifying respirator with organic vapor cartridge(s). Eye protection needed. Any self-contained breathing apparatus with a full facepiece. Any supplied-air respirator with a full facepiece.
Recommendations for respirator selection. Condition: Emergency or planned entry into unknown concn or IDLH conditions: Respirator Class(es): Any self-contained breathing apparatus that has a full facepiece and is operated in a pressure-demand or other positive pressure mode. Any supplied-air respirator that has a full facepiece and is operated in pressure-demand or other positive pressure mode in combination with an auxiliary self-contained breathing apparatus operated in pressure-demand or other positive pressure mode.
Recommendations for respirator selection. Condition: Escape from suddenly occurring respiratory hazards: Respirator Class(es): Any air-purifying, full-facepiece respirator (gas mask) with a chin-style, front- or back-mounted organic vapor canister. Any appropriate escape-type, self-contained breathing apparatus.
Wear positive-pressure SCBA and protective equipment specified by references such as the DOT Emergency Response Guidebook or the CANUTEC Initial Emergency Response Guide. If special chemical protective clothing is required, consult the chemical manufacturer or specific protective clothing compatibility charts. Delay entry until trained personnel and proper protective equipment are available. Remove patient from contaminated area. Quickly remove and isolate patient's clothing, jewelry, and shoes. Gently blot excess liquids with absorbent material. Rinse patient with warm water, 30 deg C/86 deg F, if possible. Wash patient with Tincture of Green Soap or a mild liquid soap and large quantities of water.

4.13 Reactivities and Incompatibilities: Contact with nitrates, strong oxidizers, strong alkalies, and strong acids may cause fires and explosions.
Nitrates; strong oxidizers, alkalis & acids.

4.14 Report: Reported in EPA TSCA Inventory.

4.15 Skin, Eye, and Respiratory Irritations: Vapor may irritate upper resp tract. ... Liquid irritates eyes and may irritate skin.

4.16 Safety: Mildly toxic by ingestion and inhalation. A skin and eye irritant. Upon absorption by the body it can hydrolyze to acetic acid and isobutanol. Highly flammable liquid. A very dangerous fire and moderate explosion hazard when exposed to heat, flame, or oxidizers. To fight fire, use alcohol foam, CO₂, dry chemical. When heated to decomposition it emits acrid smoke and fumes. See also?Esters and n-butyl acetate.
Hazard Codes:?F
Risk Statements: 11-66
R11:Highly flammable.?
R66:Repeated exposure may cause skin dryness or cracking.
Safety Statements: 16-23-25-29-33
S16:Keep away from sources of ignition.?
S23:Do not breathe vapour.?
S25:Avoid contact with eyes.?
S29:Do not empty into drains.?
S33:Take precautionary measures against static discharges.
RIDADR: UN 1213 3/PG 2
WGK Germany: 1
RTECS: AI4025000
HazardClass: 3
PackingGroup: II

4.17 Specification: ?Isobutyl acetate , with CAS number of 110-19-0, can be called Aceticacid, isobutyl ester ; 2-Methylpropyl acetate ; Isobutyl acetate ; b-Methylpropyl ethanoate . Isobutyl acetate Like many esters, it has a fruity or floral smell at low concentrations and occurs naturally in raspberries, pears and other plants. At higher concentrations the odor can be unpleasant and may cause symptoms of central nervous system depression such as nausea, dizziness and headache. The chemical compound Isobutyl acetate (CAS NO.110-19-0)) is a common solvent. It is produced from the esterification of isobutanol with acetic acid, can be?used as a solvent for lacquer and nitrocellulose.

4.18 Toxicity

1.	???	skn-rbt 500?mg open MLD	???	UCDS** ?? Union Carbide Data Sheet. (Industrial Medicine and Toxicology Dept., Union Carbide Corp., 270 Park Ave., New York, NY 10017) 11/3 ,1971.
2.	???	skn-rbt 500?mg/24H MOD	???	FCTXAV ?? Food and Cosmetics Toxicology. 16 (1978),637.
3.	???	eye-rbt 500?mg/24H MOD	???	FCTXAV ?? Food and Cosmetics Toxicology. 16 (1978),637.
4.	???	orl-rat LD50:13,400?mg/kg	???	NPIRI* ?? Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. 1 (1974),8.
5.	???	ihl-rat LCLo:8000?ppm/4H	???	AIHAAP ?? American Industrial Hygiene Association Journal. 23 (1962),95.
6.	???	orl-rbt LD50:4763?mg/kg	???	IMSUAI ?? Industrial Medicine and Surgery. 41 (1972),31.

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H225 Highly flammable liquid and vapour
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P233 Keep container tightly closed. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P242 Use non-sparking tools. P243 Take action to prevent static discharges. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P370+P378 In case of fire: Use ... to extinguish.
Storage	P403+P235 Store in a well-ventilated place. Keep cool.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 90 MHz in CDCl3

Predict 1H proton NMR

IR : CCl4 solution

IR : liquid film

Raman : 4880 A,200 M,liquid

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

110-19-0Total: 22 Synthesis Route

108-10-1 216 Suppliers

556-24-1 32 Suppliers

110-19-0 221 Suppliers

Literatures:
Journal of the Iranian Chemical Society, , vol. 9, # 4 p. 521 - 528
Yield: null

109-53-5 94 Suppliers

78-83-1 226 Suppliers

542-55-2 15 Suppliers

110-19-0 221 Suppliers

Literatures:
Journal of Organic Chemistry USSR (English Translation), , vol. 18, p. 1751 Zhurnal Organicheskoi Khimii, , vol. 18, # 9 p. 1994 - 1995
Yield: null

78448-33-6 1 Suppliers

1712-64-7 39 Suppliers

625-55-8 19 Suppliers

110-19-0 221 Suppliers

42125-48-4

78-84-2 90 Suppliers

67-64-1

Literatures:
Journal of the Chemical Society - Faraday Transactions, , vol. 93, # 16 p. 2865 - 2875
Yield: null

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8. Precursor and Product

precursor:

64-17-5

109-53-5

75-36-5

540-42-1

7446-70-0

187737-37-7

940-49-8

123-86-4

15289-94-8

78-83-1

758-12-3

108-10-1

120-50-3

3618-96-0

60-35-5

463-51-4

627-02-1

1186-52-3

5669-09-0

90886-05-8

64-19-7

78448-33-6

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product :

95549-58-9

112-66-3

2216-45-7

78790-82-6

1116-40-1

75-05-8

59-02-9

110-96-3

623-17-6

78-81-9

562-90-3

7779-75-1

9. Other Information

9.0 Usage: Isobutyl acetate is used as a solvent for lacquer, thinners, sealants, perfumes and nitrocellulose. Further, it is used as a flavoring agent.

10. Computational chemical data

Molecular Weight: 116.16g/mol
Molecular Formula: C₆H₁₂O₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 116.083729621
Monoisotopic Mass: 116.083729621
Complexity: 76.6
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 26.3
Heavy Atom Count: 8
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICCAAABAAIAACQCAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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